5-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-5-(pyridin-2-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 459691
• 分子式: C27H30N4O2S
• 平均质量: 474.6177
• 单一同位素质量: 474.20894722
• SMILES: N1(C(=O)C(NC1=O)(c1ncccc1)C1CCN(Cc2c(C)cccc2)CC1)CCc1sccc1
• Canonical SMILES: O=C1NC(C(=O)N1CCc1cccs1)(C1CCN(CC1)Cc1ccccc1C)c1ccccn1
• InChI: InChI=1S/C27H30N4O2S/c1-20-7-2-3-8-21(20)19-30-15-11-22(12-16-30)27(24-10-4-5-14-28-24)25(32)31(26(33)29-27)17-13-23-9-6-18-34-23/h2-10,14,18,22H,11-13,15-17,19H2,1H3,(H,29,33)
• InChIKey: MCPVXMKHBTWYQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-5-(pyridin-2-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-5-(pyridin-2-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-[1-(2-methylbenzyl)-4-piperidinyl]-5-(2-pyridinyl)-3-[2-(2-thienyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.780533
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5130069
• LogD (pH = 7.4): 3.191116
• Log P: 4.5097537
• 摩尔折射率: 134.0273 cm^3
• 极化性: 51.768772 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.6
• LOG S: -6.1
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7